Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86420/Gau-21357.inp" -scrdir="/home/scan-user-1/run/86420/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 21358. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6343581.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- [N(CH3)3(CH2CN)]+ frequency --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.21194 0.09667 1.25693 H 0.8776 0.08497 1.26938 H -0.57884 1.12347 1.24342 H -0.60464 -0.42991 2.12642 C -0.21202 -2.04668 0.01954 H -0.60498 -2.5364 0.9102 H -0.57873 -2.5483 -0.87656 H 0.87752 -2.05173 0.03619 C -2.21009 -0.59389 -0.02175 H -2.55308 0.44113 -0.02457 H -2.55322 -1.109 -0.91945 H -2.58137 -1.10608 0.86554 C -0.19125 0.10644 -1.23497 H -0.59204 -0.41558 -2.10828 H -0.59193 1.12381 -1.2195 C 1.26746 0.13563 -1.28569 N 2.42684 0.14721 -1.30584 N -0.69897 -0.61325 0.01164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 estimate D2E/DX2 ! ! R2 R(1,3) 1.0905 estimate D2E/DX2 ! ! R3 R(1,4) 1.0897 estimate D2E/DX2 ! ! R4 R(1,18) 1.5139 estimate D2E/DX2 ! ! R5 R(5,6) 1.0897 estimate D2E/DX2 ! ! R6 R(5,7) 1.0905 estimate D2E/DX2 ! ! R7 R(5,8) 1.0897 estimate D2E/DX2 ! ! R8 R(5,18) 1.5139 estimate D2E/DX2 ! ! R9 R(9,10) 1.0904 estimate D2E/DX2 ! ! R10 R(9,11) 1.0904 estimate D2E/DX2 ! ! R11 R(9,12) 1.0897 estimate D2E/DX2 ! ! R12 R(9,18) 1.5116 estimate D2E/DX2 ! ! R13 R(13,14) 1.0935 estimate D2E/DX2 ! ! R14 R(13,15) 1.0935 estimate D2E/DX2 ! ! R15 R(13,16) 1.4599 estimate D2E/DX2 ! ! R16 R(13,18) 1.5264 estimate D2E/DX2 ! ! R17 R(16,17) 1.1596 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2843 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2433 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.0282 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0986 estimate D2E/DX2 ! ! A5 A(3,1,18) 108.8521 estimate D2E/DX2 ! ! A6 A(4,1,18) 108.2877 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0996 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.2423 estimate D2E/DX2 ! ! A9 A(6,5,18) 108.2869 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.2841 estimate D2E/DX2 ! ! A11 A(7,5,18) 108.8507 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.0306 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.3232 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.9437 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.0663 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.9435 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.0697 estimate D2E/DX2 ! ! A18 A(12,9,18) 108.4574 estimate D2E/DX2 ! ! A19 A(14,13,15) 108.7308 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.3655 estimate D2E/DX2 ! ! A21 A(14,13,18) 107.7739 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.365 estimate D2E/DX2 ! ! A23 A(15,13,18) 107.7721 estimate D2E/DX2 ! ! A24 A(16,13,18) 111.7262 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.6478 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4977 estimate D2E/DX2 ! ! A27 A(1,18,13) 110.1019 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4987 estimate D2E/DX2 ! ! A29 A(5,18,13) 110.103 estimate D2E/DX2 ! ! A30 A(9,18,13) 107.9658 estimate D2E/DX2 ! ! A31 L(13,16,17,2,-1) 178.9945 estimate D2E/DX2 ! ! A32 L(13,16,17,2,-2) 179.4349 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 60.2739 estimate D2E/DX2 ! ! D2 D(2,1,18,9) -179.5677 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -61.0113 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -179.3776 estimate D2E/DX2 ! ! D5 D(3,1,18,9) -59.2191 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 59.3373 estimate D2E/DX2 ! ! D7 D(4,1,18,5) -59.6899 estimate D2E/DX2 ! ! D8 D(4,1,18,9) 60.4685 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 179.025 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.7073 estimate D2E/DX2 ! ! D11 D(6,5,18,9) -60.4505 estimate D2E/DX2 ! ! D12 D(6,5,18,13) -179.0082 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.3949 estimate D2E/DX2 ! ! D14 D(7,5,18,9) 59.237 estimate D2E/DX2 ! ! D15 D(7,5,18,13) -59.3206 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.2561 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 179.5861 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 61.0284 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 59.6009 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 179.8505 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.2734 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -179.8491 estimate D2E/DX2 ! ! D23 D(11,9,18,5) -59.5996 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 60.2766 estimate D2E/DX2 ! ! D25 D(12,9,18,1) -60.1232 estimate D2E/DX2 ! ! D26 D(12,9,18,5) 60.1263 estimate D2E/DX2 ! ! D27 D(12,9,18,13) -179.9975 estimate D2E/DX2 ! ! D28 D(14,13,18,1) -178.0836 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 60.9036 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -58.5909 estimate D2E/DX2 ! ! D31 D(15,13,18,1) -60.8985 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 178.0886 estimate D2E/DX2 ! ! D33 D(15,13,18,9) 58.5941 estimate D2E/DX2 ! ! D34 D(16,13,18,1) 60.5081 estimate D2E/DX2 ! ! D35 D(16,13,18,5) -60.5048 estimate D2E/DX2 ! ! D36 D(16,13,18,9) -179.9993 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211936 0.096674 1.256926 2 1 0 0.877595 0.084969 1.269384 3 1 0 -0.578836 1.123468 1.243424 4 1 0 -0.604638 -0.429908 2.126419 5 6 0 -0.212016 -2.046683 0.019539 6 1 0 -0.604978 -2.536397 0.910198 7 1 0 -0.578726 -2.548304 -0.876557 8 1 0 0.877516 -2.051726 0.036189 9 6 0 -2.210092 -0.593893 -0.021748 10 1 0 -2.553075 0.441128 -0.024568 11 1 0 -2.553217 -1.109003 -0.919448 12 1 0 -2.581372 -1.106083 0.865539 13 6 0 -0.191252 0.106438 -1.234965 14 1 0 -0.592037 -0.415576 -2.108284 15 1 0 -0.591931 1.123807 -1.219497 16 6 0 1.267463 0.135630 -1.285688 17 7 0 2.426839 0.147213 -1.305836 18 7 0 -0.698970 -0.613245 0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090460 1.788951 0.000000 4 H 1.089735 1.787910 1.786987 0.000000 5 C 2.474895 2.700612 3.417939 2.684596 0.000000 6 H 2.684728 3.032919 3.675097 2.432384 1.089730 7 H 3.417922 3.695952 4.239838 3.675070 1.090453 8 H 2.700505 2.467030 3.695975 3.032513 1.089671 9 C 2.470732 3.414921 2.685328 2.686819 2.470751 10 H 2.691061 3.683837 2.443565 3.030158 3.416388 11 H 3.416410 4.241111 3.682407 3.679054 2.691127 12 H 2.685896 3.680509 3.020570 2.440186 2.685943 13 C 2.491996 2.722987 2.706840 3.428915 2.492016 14 H 3.425130 3.717392 3.688194 4.234746 2.707869 15 H 2.707779 3.071355 2.462956 3.689085 3.425135 16 C 2.941942 2.585141 3.283451 3.932820 2.941932 17 N 3.678782 3.005959 4.060281 4.615549 3.678771 18 N 1.513908 2.134238 2.132578 2.124803 1.513912 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787900 1.788948 0.000000 9 C 2.686678 2.685475 3.414961 0.000000 10 H 3.678930 3.682478 4.241104 1.090373 0.000000 11 H 3.029966 2.443776 3.684006 1.090385 1.789893 12 H 2.440067 3.020843 3.680485 1.089709 1.785204 13 C 3.428917 2.706704 2.723191 2.457249 2.674937 14 H 3.689076 2.462896 3.071699 2.646419 2.986885 15 H 4.234721 3.688114 3.717530 2.646420 2.395828 16 C 3.932897 3.283185 2.585332 3.771357 4.034881 17 N 4.615678 4.059989 3.006121 4.868187 5.150493 18 N 2.124794 2.132560 2.134277 1.511615 2.133241 11 12 13 14 15 11 H 0.000000 12 H 1.785211 0.000000 13 C 2.675019 3.405143 0.000000 14 H 2.395913 3.643882 1.093532 0.000000 15 H 2.986991 3.643852 1.093537 1.777538 0.000000 16 C 4.034952 4.580738 1.459889 2.106711 2.106709 17 N 5.150566 5.600696 2.619367 3.173999 3.173982 18 N 2.133293 2.124962 1.526353 2.131806 2.131786 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471991 3.476310 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766111 1.7563662 1.7396478 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9045680548 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761539 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65223 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44265 0.47139 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.387882 0.388590 0.389954 -0.044241 -0.003286 2 H 0.387882 0.469174 -0.021642 -0.020525 -0.002683 -0.000363 3 H 0.388590 -0.021642 0.497754 -0.022774 0.003663 0.000030 4 H 0.389954 -0.020525 -0.022774 0.490772 -0.003284 0.003274 5 C -0.044241 -0.002683 0.003663 -0.003284 4.953218 0.389953 6 H -0.003286 -0.000363 0.000030 0.003274 0.389953 0.490778 7 H 0.003663 0.000029 -0.000188 0.000030 0.388591 -0.022773 8 H -0.002682 0.002660 0.000029 -0.000364 0.387883 -0.020527 9 C -0.043513 0.003516 -0.002728 -0.002942 -0.043509 -0.002942 10 H -0.002933 0.000025 0.003107 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000405 12 H -0.003010 -0.000007 -0.000379 0.002966 -0.003012 0.002967 13 C -0.042355 -0.006126 -0.001306 0.003877 -0.042352 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002919 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003579 -0.000144 16 C -0.005725 0.009685 -0.001203 0.000176 -0.005722 0.000176 17 N -0.001583 0.002226 -0.000019 0.000025 -0.001582 0.000025 18 N 0.229816 -0.027984 -0.029745 -0.028144 0.229813 -0.028144 7 8 9 10 11 12 1 C 0.003663 -0.002682 -0.043513 -0.002933 0.003738 -0.003010 2 H 0.000029 0.002660 0.003516 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002728 0.003107 0.000011 -0.000379 4 H 0.000030 -0.000364 -0.002942 -0.000404 0.000032 0.002966 5 C 0.388591 0.387883 -0.043509 0.003738 -0.002931 -0.003012 6 H -0.022773 -0.020527 -0.002942 0.000032 -0.000405 0.002967 7 H 0.497754 -0.021643 -0.002728 0.000011 0.003106 -0.000379 8 H -0.021643 0.469174 0.003515 -0.000174 0.000025 -0.000007 9 C -0.002728 0.003515 4.926320 0.389360 0.389358 0.391929 10 H 0.000011 -0.000174 0.389360 0.495958 -0.023095 -0.022244 11 H 0.003106 0.000025 0.389358 -0.023095 0.495951 -0.022244 12 H -0.000379 -0.000007 0.391929 -0.022244 -0.022244 0.488266 13 C -0.001304 -0.006124 -0.045880 -0.003098 -0.003098 0.003615 14 H 0.003120 -0.000256 -0.002246 -0.000471 0.003454 -0.000018 15 H 0.000016 0.000103 -0.002247 0.003455 -0.000470 -0.000018 16 C -0.001204 0.009681 0.004182 0.000126 0.000126 -0.000216 17 N -0.000019 0.002225 -0.000043 0.000001 0.000001 0.000000 18 N -0.029745 -0.027982 0.234965 -0.028732 -0.028729 -0.028043 13 14 15 16 17 18 1 C -0.042355 0.003579 -0.002918 -0.005725 -0.001583 0.229816 2 H -0.006126 0.000103 -0.000257 0.009685 0.002226 -0.027984 3 H -0.001306 0.000016 0.003120 -0.001203 -0.000019 -0.029745 4 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028144 5 C -0.042352 -0.002919 0.003579 -0.005722 -0.001582 0.229813 6 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028144 7 H -0.001304 0.003120 0.000016 -0.001204 -0.000019 -0.029745 8 H -0.006124 -0.000256 0.000103 0.009681 0.002225 -0.027982 9 C -0.045880 -0.002246 -0.002247 0.004182 -0.000043 0.234965 10 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028732 11 H -0.003098 0.003454 -0.000470 0.000126 0.000001 -0.028729 12 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028043 13 C 5.056412 0.386246 0.386248 0.258820 -0.080167 0.221229 14 H 0.386246 0.471662 -0.020932 -0.029259 -0.000374 -0.031023 15 H 0.386248 -0.020932 0.471667 -0.029261 -0.000375 -0.031026 16 C 0.258820 -0.029259 -0.029261 4.680690 0.792345 -0.037538 17 N -0.080167 -0.000374 -0.000375 0.792345 6.682879 -0.001096 18 N 0.221229 -0.031023 -0.031026 -0.037538 -0.001096 6.853277 Mulliken charges: 1 1 C -0.208215 2 H 0.204461 3 H 0.183664 4 H 0.187523 5 C -0.208203 6 H 0.187518 7 H 0.183663 8 H 0.204462 9 C -0.194364 10 H 0.185336 11 H 0.185342 12 H 0.189832 13 C -0.088515 14 H 0.219509 15 H 0.219507 16 C 0.354119 17 N -0.394470 18 N -0.411169 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367441 9 C 0.366146 13 C 0.350501 16 C 0.354119 17 N -0.394470 18 N -0.411169 Electronic spatial extent (au): = 857.4467 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0539 Y= -3.0550 Z= 0.2458 Tot= 6.7855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3913 YY= -32.6367 ZZ= -34.4942 XY= 1.7895 XZ= 3.2611 YZ= -0.2200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8839 YY= 2.8707 ZZ= 1.0132 XY= 1.7895 XZ= 3.2611 YZ= -0.2200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2764 YYY= 40.0008 ZZZ= 35.8556 XYY= -1.6558 XXY= 11.6665 XXZ= 21.1798 XZZ= -4.4858 YZZ= 15.0088 YYZ= 12.1286 XYZ= 0.4227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.5506 YYYY= -232.0829 ZZZZ= -272.8667 XXXY= -41.3301 XXXZ= 99.2166 YYYX= -45.5703 YYYZ= 5.2586 ZZZX= 79.0159 ZZZY= 6.2707 XXYY= -124.6332 XXZZ= -142.7278 YYZZ= -86.1913 XXYZ= 2.5235 YYXZ= 24.6249 ZZXY= -10.1306 N-N= 3.159045680548D+02 E-N=-1.330068114694D+03 KE= 3.033943354295D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000150 0.000000331 -0.000000467 2 1 -0.000000423 -0.000000207 0.000000244 3 1 0.000000034 0.000000267 -0.000000212 4 1 -0.000000808 0.000000037 0.000000308 5 6 0.000000128 0.000000053 -0.000000078 6 1 -0.000000968 0.000000088 0.000000452 7 1 -0.000000294 0.000000015 0.000000369 8 1 -0.000000726 -0.000000261 0.000000585 9 6 -0.000000460 0.000000219 -0.000000103 10 1 0.000000276 0.000000559 -0.000000742 11 1 0.000000116 0.000000425 -0.000000431 12 1 -0.000000332 0.000000768 -0.000000852 13 6 0.000000773 0.000000173 0.000000212 14 1 0.000000595 -0.000000343 -0.000000169 15 1 0.000000885 -0.000000386 -0.000000256 16 6 -0.000000367 -0.000000530 0.000000426 17 7 0.000001097 -0.000000948 0.000000733 18 7 0.000000324 -0.000000259 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001097 RMS 0.000000480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000565 RMS 0.000000131 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04745 0.04872 0.04872 0.04904 0.05520 Eigenvalues --- 0.05785 0.05813 0.05814 0.05870 0.05894 Eigenvalues --- 0.05894 0.06261 0.14256 0.14509 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22525 0.29763 0.30961 0.30961 0.31189 Eigenvalues --- 0.34407 0.34408 0.34759 0.34760 0.34768 Eigenvalues --- 0.34770 0.34843 0.34844 0.34846 0.34851 Eigenvalues --- 0.34851 0.36978 1.28050 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A4 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A5 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A8 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A12 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A13 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A14 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A15 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A16 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A17 1.90363 0.00000 0.00000 0.00000 0.00000 1.90363 A18 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A19 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A20 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A21 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A24 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A25 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D1 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D2 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D3 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D6 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D7 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D8 1.05538 0.00000 0.00000 0.00000 0.00000 1.05537 D9 3.12458 0.00000 0.00000 0.00000 0.00000 3.12458 D10 1.04209 0.00000 0.00000 0.00000 0.00000 1.04209 D11 -1.05506 0.00000 0.00000 0.00000 0.00000 -1.05506 D12 -3.12428 0.00000 0.00000 0.00000 0.00000 -3.12428 D13 3.13103 0.00000 0.00000 0.00000 0.00000 3.13103 D14 1.03388 0.00000 0.00000 0.00000 0.00000 1.03388 D15 -1.03534 0.00000 0.00000 0.00000 0.00000 -1.03534 D16 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D17 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D18 1.06515 0.00000 0.00000 0.00000 0.00000 1.06515 D19 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D20 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D21 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D22 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D23 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D24 1.05203 0.00000 0.00000 0.00000 0.00000 1.05203 D25 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D26 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D29 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D30 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D31 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D32 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D33 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D34 1.05606 0.00000 0.00000 0.00000 0.00000 1.05607 D35 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D36 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.279652D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2433 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0282 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0986 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8521 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.2877 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0996 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2423 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.2869 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2841 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.8507 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0306 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3232 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9437 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0663 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9435 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.0697 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.4574 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7308 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3655 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7739 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.365 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7721 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7262 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.6478 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.4977 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1019 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.4987 -DE/DX = 0.0 ! ! A29 A(5,18,13) 110.103 -DE/DX = 0.0 ! ! A30 A(9,18,13) 107.9658 -DE/DX = 0.0 ! ! A31 L(13,16,17,2,-1) 178.9945 -DE/DX = 0.0 ! ! A32 L(13,16,17,2,-2) 179.4349 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 60.2739 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -179.5677 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -61.0113 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -179.3776 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -59.2191 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 59.3373 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -59.6899 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 60.4685 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 179.025 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.7073 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.4505 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.0082 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.3949 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.237 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -59.3206 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.2561 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 179.5861 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 61.0284 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.6009 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.8505 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.2734 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.8491 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.5996 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.2766 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.1232 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.1263 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -179.9975 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) -178.0836 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 60.9036 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -58.5909 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) -60.8985 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 178.0886 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) 58.5941 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) 60.5081 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -60.5048 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) -179.9993 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211936 0.096674 1.256926 2 1 0 0.877595 0.084969 1.269384 3 1 0 -0.578836 1.123468 1.243424 4 1 0 -0.604638 -0.429908 2.126419 5 6 0 -0.212016 -2.046683 0.019539 6 1 0 -0.604978 -2.536397 0.910198 7 1 0 -0.578726 -2.548304 -0.876557 8 1 0 0.877516 -2.051726 0.036189 9 6 0 -2.210092 -0.593893 -0.021748 10 1 0 -2.553075 0.441128 -0.024568 11 1 0 -2.553217 -1.109003 -0.919448 12 1 0 -2.581372 -1.106083 0.865539 13 6 0 -0.191252 0.106438 -1.234965 14 1 0 -0.592037 -0.415576 -2.108284 15 1 0 -0.591931 1.123807 -1.219497 16 6 0 1.267463 0.135630 -1.285688 17 7 0 2.426839 0.147213 -1.305836 18 7 0 -0.698970 -0.613245 0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090460 1.788951 0.000000 4 H 1.089735 1.787910 1.786987 0.000000 5 C 2.474895 2.700612 3.417939 2.684596 0.000000 6 H 2.684728 3.032919 3.675097 2.432384 1.089730 7 H 3.417922 3.695952 4.239838 3.675070 1.090453 8 H 2.700505 2.467030 3.695975 3.032513 1.089671 9 C 2.470732 3.414921 2.685328 2.686819 2.470751 10 H 2.691061 3.683837 2.443565 3.030158 3.416388 11 H 3.416410 4.241111 3.682407 3.679054 2.691127 12 H 2.685896 3.680509 3.020570 2.440186 2.685943 13 C 2.491996 2.722987 2.706840 3.428915 2.492016 14 H 3.425130 3.717392 3.688194 4.234746 2.707869 15 H 2.707779 3.071355 2.462956 3.689085 3.425135 16 C 2.941942 2.585141 3.283451 3.932820 2.941932 17 N 3.678782 3.005959 4.060281 4.615549 3.678771 18 N 1.513908 2.134238 2.132578 2.124803 1.513912 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787900 1.788948 0.000000 9 C 2.686678 2.685475 3.414961 0.000000 10 H 3.678930 3.682478 4.241104 1.090373 0.000000 11 H 3.029966 2.443776 3.684006 1.090385 1.789893 12 H 2.440067 3.020843 3.680485 1.089709 1.785204 13 C 3.428917 2.706704 2.723191 2.457249 2.674937 14 H 3.689076 2.462896 3.071699 2.646419 2.986885 15 H 4.234721 3.688114 3.717530 2.646420 2.395828 16 C 3.932897 3.283185 2.585332 3.771357 4.034881 17 N 4.615678 4.059989 3.006121 4.868187 5.150493 18 N 2.124794 2.132560 2.134277 1.511615 2.133241 11 12 13 14 15 11 H 0.000000 12 H 1.785211 0.000000 13 C 2.675019 3.405143 0.000000 14 H 2.395913 3.643882 1.093532 0.000000 15 H 2.986991 3.643852 1.093537 1.777538 0.000000 16 C 4.034952 4.580738 1.459889 2.106711 2.106709 17 N 5.150566 5.600696 2.619367 3.173999 3.173982 18 N 2.133293 2.124962 1.526353 2.131806 2.131786 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471991 3.476310 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766111 1.7563662 1.7396478 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\26- Jan-2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine opt=vtight\\[N(CH3)3(CH2CN)]+ frequency\\1,1\C,-0.211936,0.096674 ,1.256926\H,0.877595,0.084969,1.269384\H,-0.578836,1.123468,1.243424\H ,-0.604638,-0.429908,2.126419\C,-0.212016,-2.046683,0.019539\H,-0.6049 78,-2.536397,0.910198\H,-0.578726,-2.548304,-0.876557\H,0.877516,-2.05 1726,0.036189\C,-2.210092,-0.593893,-0.021748\H,-2.553075,0.441128,-0. 024568\H,-2.553217,-1.109003,-0.919448\H,-2.581372,-1.106083,0.865539\ C,-0.191252,0.106438,-1.234965\H,-0.592037,-0.415576,-2.108284\H,-0.59 1931,1.123807,-1.219497\C,1.267463,0.13563,-1.285688\N,2.426839,0.1472 13,-1.305836\N,-0.69897,-0.613245,0.011643\\Version=ES64L-G09RevD.01\H F=-306.3937615\RMSD=4.443e-09\RMSF=4.797e-07\Dipole=-2.1503553,-0.3602 543,0.6241951\Quadrupole=-2.8875957,2.1342995,0.7532962,1.3304298,2.42 45638,-0.1635462\PG=C01 [X(C5H11N2)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 2 minutes 29.7 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:20:53 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------------- [N(CH3)3(CH2CN)]+ frequency --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.211936,0.096674,1.256926 H,0,0.877595,0.084969,1.269384 H,0,-0.578836,1.123468,1.243424 H,0,-0.604638,-0.429908,2.126419 C,0,-0.212016,-2.046683,0.019539 H,0,-0.604978,-2.536397,0.910198 H,0,-0.578726,-2.548304,-0.876557 H,0,0.877516,-2.051726,0.036189 C,0,-2.210092,-0.593893,-0.021748 H,0,-2.553075,0.441128,-0.024568 H,0,-2.553217,-1.109003,-0.919448 H,0,-2.581372,-1.106083,0.865539 C,0,-0.191252,0.106438,-1.234965 H,0,-0.592037,-0.415576,-2.108284 H,0,-0.591931,1.123807,-1.219497 C,0,1.267463,0.13563,-1.285688 N,0,2.426839,0.147213,-1.305836 N,0,-0.69897,-0.613245,0.011643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.5139 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(5,18) 1.5139 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,18) 1.5116 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.4599 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.5264 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.2843 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.2433 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 109.0282 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0986 calculate D2E/DX2 analytically ! ! A5 A(3,1,18) 108.8521 calculate D2E/DX2 analytically ! ! A6 A(4,1,18) 108.2877 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0996 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.2423 calculate D2E/DX2 analytically ! ! A9 A(6,5,18) 108.2869 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.2841 calculate D2E/DX2 analytically ! ! A11 A(7,5,18) 108.8507 calculate D2E/DX2 analytically ! ! A12 A(8,5,18) 109.0306 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.3232 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 109.9437 calculate D2E/DX2 analytically ! ! A15 A(10,9,18) 109.0663 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 109.9435 calculate D2E/DX2 analytically ! ! A17 A(11,9,18) 109.0697 calculate D2E/DX2 analytically ! ! A18 A(12,9,18) 108.4574 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 108.7308 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.3655 calculate D2E/DX2 analytically ! ! A21 A(14,13,18) 107.7739 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.365 calculate D2E/DX2 analytically ! ! A23 A(15,13,18) 107.7721 calculate D2E/DX2 analytically ! ! A24 A(16,13,18) 111.7262 calculate D2E/DX2 analytically ! ! A25 A(1,18,5) 109.6478 calculate D2E/DX2 analytically ! ! A26 A(1,18,9) 109.4977 calculate D2E/DX2 analytically ! ! A27 A(1,18,13) 110.1019 calculate D2E/DX2 analytically ! ! A28 A(5,18,9) 109.4987 calculate D2E/DX2 analytically ! ! A29 A(5,18,13) 110.103 calculate D2E/DX2 analytically ! ! A30 A(9,18,13) 107.9658 calculate D2E/DX2 analytically ! ! A31 L(13,16,17,2,-1) 178.9945 calculate D2E/DX2 analytically ! ! A32 L(13,16,17,2,-2) 179.4349 calculate D2E/DX2 analytically ! ! D1 D(2,1,18,5) 60.2739 calculate D2E/DX2 analytically ! ! D2 D(2,1,18,9) -179.5677 calculate D2E/DX2 analytically ! ! D3 D(2,1,18,13) -61.0113 calculate D2E/DX2 analytically ! ! D4 D(3,1,18,5) -179.3776 calculate D2E/DX2 analytically ! ! D5 D(3,1,18,9) -59.2191 calculate D2E/DX2 analytically ! ! D6 D(3,1,18,13) 59.3373 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,5) -59.6899 calculate D2E/DX2 analytically ! ! D8 D(4,1,18,9) 60.4685 calculate D2E/DX2 analytically ! ! D9 D(4,1,18,13) 179.025 calculate D2E/DX2 analytically ! ! D10 D(6,5,18,1) 59.7073 calculate D2E/DX2 analytically ! ! D11 D(6,5,18,9) -60.4505 calculate D2E/DX2 analytically ! ! D12 D(6,5,18,13) -179.0082 calculate D2E/DX2 analytically ! ! D13 D(7,5,18,1) 179.3949 calculate D2E/DX2 analytically ! ! D14 D(7,5,18,9) 59.237 calculate D2E/DX2 analytically ! ! D15 D(7,5,18,13) -59.3206 calculate D2E/DX2 analytically ! ! D16 D(8,5,18,1) -60.2561 calculate D2E/DX2 analytically ! ! D17 D(8,5,18,9) 179.5861 calculate D2E/DX2 analytically ! ! D18 D(8,5,18,13) 61.0284 calculate D2E/DX2 analytically ! ! D19 D(10,9,18,1) 59.6009 calculate D2E/DX2 analytically ! ! D20 D(10,9,18,5) 179.8505 calculate D2E/DX2 analytically ! ! D21 D(10,9,18,13) -60.2734 calculate D2E/DX2 analytically ! ! D22 D(11,9,18,1) -179.8491 calculate D2E/DX2 analytically ! ! D23 D(11,9,18,5) -59.5996 calculate D2E/DX2 analytically ! ! D24 D(11,9,18,13) 60.2766 calculate D2E/DX2 analytically ! ! D25 D(12,9,18,1) -60.1232 calculate D2E/DX2 analytically ! ! D26 D(12,9,18,5) 60.1263 calculate D2E/DX2 analytically ! ! D27 D(12,9,18,13) -179.9975 calculate D2E/DX2 analytically ! ! D28 D(14,13,18,1) -178.0836 calculate D2E/DX2 analytically ! ! D29 D(14,13,18,5) 60.9036 calculate D2E/DX2 analytically ! ! D30 D(14,13,18,9) -58.5909 calculate D2E/DX2 analytically ! ! D31 D(15,13,18,1) -60.8985 calculate D2E/DX2 analytically ! ! D32 D(15,13,18,5) 178.0886 calculate D2E/DX2 analytically ! ! D33 D(15,13,18,9) 58.5941 calculate D2E/DX2 analytically ! ! D34 D(16,13,18,1) 60.5081 calculate D2E/DX2 analytically ! ! D35 D(16,13,18,5) -60.5048 calculate D2E/DX2 analytically ! ! D36 D(16,13,18,9) -179.9993 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.211936 0.096674 1.256926 2 1 0 0.877595 0.084969 1.269384 3 1 0 -0.578836 1.123468 1.243424 4 1 0 -0.604638 -0.429908 2.126419 5 6 0 -0.212016 -2.046683 0.019539 6 1 0 -0.604978 -2.536397 0.910198 7 1 0 -0.578726 -2.548304 -0.876557 8 1 0 0.877516 -2.051726 0.036189 9 6 0 -2.210092 -0.593893 -0.021748 10 1 0 -2.553075 0.441128 -0.024568 11 1 0 -2.553217 -1.109003 -0.919448 12 1 0 -2.581372 -1.106083 0.865539 13 6 0 -0.191252 0.106438 -1.234965 14 1 0 -0.592037 -0.415576 -2.108284 15 1 0 -0.591931 1.123807 -1.219497 16 6 0 1.267463 0.135630 -1.285688 17 7 0 2.426839 0.147213 -1.305836 18 7 0 -0.698970 -0.613245 0.011643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089665 0.000000 3 H 1.090460 1.788951 0.000000 4 H 1.089735 1.787910 1.786987 0.000000 5 C 2.474895 2.700612 3.417939 2.684596 0.000000 6 H 2.684728 3.032919 3.675097 2.432384 1.089730 7 H 3.417922 3.695952 4.239838 3.675070 1.090453 8 H 2.700505 2.467030 3.695975 3.032513 1.089671 9 C 2.470732 3.414921 2.685328 2.686819 2.470751 10 H 2.691061 3.683837 2.443565 3.030158 3.416388 11 H 3.416410 4.241111 3.682407 3.679054 2.691127 12 H 2.685896 3.680509 3.020570 2.440186 2.685943 13 C 2.491996 2.722987 2.706840 3.428915 2.492016 14 H 3.425130 3.717392 3.688194 4.234746 2.707869 15 H 2.707779 3.071355 2.462956 3.689085 3.425135 16 C 2.941942 2.585141 3.283451 3.932820 2.941932 17 N 3.678782 3.005959 4.060281 4.615549 3.678771 18 N 1.513908 2.134238 2.132578 2.124803 1.513912 6 7 8 9 10 6 H 0.000000 7 H 1.786988 0.000000 8 H 1.787900 1.788948 0.000000 9 C 2.686678 2.685475 3.414961 0.000000 10 H 3.678930 3.682478 4.241104 1.090373 0.000000 11 H 3.029966 2.443776 3.684006 1.090385 1.789893 12 H 2.440067 3.020843 3.680485 1.089709 1.785204 13 C 3.428917 2.706704 2.723191 2.457249 2.674937 14 H 3.689076 2.462896 3.071699 2.646419 2.986885 15 H 4.234721 3.688114 3.717530 2.646420 2.395828 16 C 3.932897 3.283185 2.585332 3.771357 4.034881 17 N 4.615678 4.059989 3.006121 4.868187 5.150493 18 N 2.124794 2.132560 2.134277 1.511615 2.133241 11 12 13 14 15 11 H 0.000000 12 H 1.785211 0.000000 13 C 2.675019 3.405143 0.000000 14 H 2.395913 3.643882 1.093532 0.000000 15 H 2.986991 3.643852 1.093537 1.777538 0.000000 16 C 4.034952 4.580738 1.459889 2.106711 2.106709 17 N 5.150566 5.600696 2.619367 3.173999 3.173982 18 N 2.133293 2.124962 1.526353 2.131806 2.131786 16 17 18 16 C 0.000000 17 N 1.159609 0.000000 18 N 2.471991 3.476310 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766111 1.7563662 1.7396478 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9045680548 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761539 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=85047389. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.66D+01 3.91D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.96D+01 1.95D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 4.03D-01 8.79D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 6.29D-04 3.20D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 7.39D-07 1.61D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 7.44D-10 5.84D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 6.01D-13 1.79D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.22D-16 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 297 with 57 vectors. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65223 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44265 0.47139 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02747 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37103 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55029 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66702 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71235 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953241 0.387882 0.388590 0.389954 -0.044241 -0.003286 2 H 0.387882 0.469174 -0.021642 -0.020525 -0.002683 -0.000363 3 H 0.388590 -0.021642 0.497754 -0.022774 0.003663 0.000030 4 H 0.389954 -0.020525 -0.022774 0.490772 -0.003284 0.003274 5 C -0.044241 -0.002683 0.003663 -0.003284 4.953217 0.389953 6 H -0.003286 -0.000363 0.000030 0.003274 0.389953 0.490778 7 H 0.003663 0.000029 -0.000188 0.000030 0.388591 -0.022773 8 H -0.002682 0.002660 0.000029 -0.000364 0.387883 -0.020527 9 C -0.043513 0.003516 -0.002728 -0.002942 -0.043509 -0.002942 10 H -0.002933 0.000025 0.003107 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000405 12 H -0.003010 -0.000007 -0.000379 0.002966 -0.003012 0.002967 13 C -0.042355 -0.006126 -0.001306 0.003877 -0.042352 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002919 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003579 -0.000144 16 C -0.005725 0.009685 -0.001203 0.000176 -0.005722 0.000176 17 N -0.001583 0.002226 -0.000019 0.000025 -0.001582 0.000025 18 N 0.229815 -0.027984 -0.029745 -0.028144 0.229813 -0.028144 7 8 9 10 11 12 1 C 0.003663 -0.002682 -0.043513 -0.002933 0.003738 -0.003010 2 H 0.000029 0.002660 0.003516 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002728 0.003107 0.000011 -0.000379 4 H 0.000030 -0.000364 -0.002942 -0.000404 0.000032 0.002966 5 C 0.388591 0.387883 -0.043509 0.003738 -0.002931 -0.003012 6 H -0.022773 -0.020527 -0.002942 0.000032 -0.000405 0.002967 7 H 0.497754 -0.021643 -0.002728 0.000011 0.003106 -0.000379 8 H -0.021643 0.469174 0.003515 -0.000174 0.000025 -0.000007 9 C -0.002728 0.003515 4.926320 0.389360 0.389358 0.391929 10 H 0.000011 -0.000174 0.389360 0.495957 -0.023095 -0.022244 11 H 0.003106 0.000025 0.389358 -0.023095 0.495951 -0.022244 12 H -0.000379 -0.000007 0.391929 -0.022244 -0.022244 0.488266 13 C -0.001304 -0.006124 -0.045880 -0.003098 -0.003098 0.003615 14 H 0.003120 -0.000256 -0.002246 -0.000471 0.003454 -0.000018 15 H 0.000016 0.000103 -0.002247 0.003455 -0.000470 -0.000018 16 C -0.001204 0.009681 0.004182 0.000126 0.000126 -0.000216 17 N -0.000019 0.002225 -0.000043 0.000001 0.000001 0.000000 18 N -0.029745 -0.027982 0.234965 -0.028732 -0.028729 -0.028043 13 14 15 16 17 18 1 C -0.042355 0.003579 -0.002918 -0.005725 -0.001583 0.229815 2 H -0.006126 0.000103 -0.000257 0.009685 0.002226 -0.027984 3 H -0.001306 0.000016 0.003120 -0.001203 -0.000019 -0.029745 4 H 0.003877 -0.000144 -0.000047 0.000176 0.000025 -0.028144 5 C -0.042352 -0.002919 0.003579 -0.005722 -0.001582 0.229813 6 H 0.003877 -0.000047 -0.000144 0.000176 0.000025 -0.028144 7 H -0.001304 0.003120 0.000016 -0.001204 -0.000019 -0.029745 8 H -0.006124 -0.000256 0.000103 0.009681 0.002225 -0.027982 9 C -0.045880 -0.002246 -0.002247 0.004182 -0.000043 0.234965 10 H -0.003098 -0.000471 0.003455 0.000126 0.000001 -0.028732 11 H -0.003098 0.003454 -0.000470 0.000126 0.000001 -0.028729 12 H 0.003615 -0.000018 -0.000018 -0.000216 0.000000 -0.028043 13 C 5.056412 0.386246 0.386248 0.258820 -0.080167 0.221229 14 H 0.386246 0.471662 -0.020932 -0.029259 -0.000374 -0.031023 15 H 0.386248 -0.020932 0.471667 -0.029261 -0.000375 -0.031026 16 C 0.258820 -0.029259 -0.029261 4.680690 0.792344 -0.037538 17 N -0.080167 -0.000374 -0.000375 0.792344 6.682880 -0.001096 18 N 0.221229 -0.031023 -0.031026 -0.037538 -0.001096 6.853278 Mulliken charges: 1 1 C -0.208215 2 H 0.204461 3 H 0.183664 4 H 0.187523 5 C -0.208202 6 H 0.187518 7 H 0.183663 8 H 0.204462 9 C -0.194364 10 H 0.185336 11 H 0.185342 12 H 0.189832 13 C -0.088514 14 H 0.219509 15 H 0.219507 16 C 0.354119 17 N -0.394470 18 N -0.411170 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367432 5 C 0.367441 9 C 0.366146 13 C 0.350501 16 C 0.354119 17 N -0.394470 18 N -0.411170 APT charges: 1 1 C 0.163511 2 H 0.072372 3 H 0.053174 4 H 0.059288 5 C 0.163511 6 H 0.059281 7 H 0.053165 8 H 0.072373 9 C 0.196362 10 H 0.054112 11 H 0.054116 12 H 0.057170 13 C 0.364657 14 H 0.057252 15 H 0.057247 16 C -0.058250 17 N -0.117187 18 N -0.362155 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.348345 5 C 0.348330 9 C 0.361760 13 C 0.479157 16 C -0.058250 17 N -0.117187 18 N -0.362155 Electronic spatial extent (au): = 857.4467 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0539 Y= -3.0550 Z= 0.2458 Tot= 6.7855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3913 YY= -32.6367 ZZ= -34.4942 XY= 1.7895 XZ= 3.2611 YZ= -0.2200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8839 YY= 2.8707 ZZ= 1.0132 XY= 1.7895 XZ= 3.2611 YZ= -0.2200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2765 YYY= 40.0008 ZZZ= 35.8556 XYY= -1.6558 XXY= 11.6665 XXZ= 21.1798 XZZ= -4.4858 YZZ= 15.0088 YYZ= 12.1286 XYZ= 0.4227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -540.5505 YYYY= -232.0829 ZZZZ= -272.8667 XXXY= -41.3301 XXXZ= 99.2166 YYYX= -45.5703 YYYZ= 5.2586 ZZZX= 79.0159 ZZZY= 6.2707 XXYY= -124.6332 XXZZ= -142.7278 YYZZ= -86.1913 XXYZ= 2.5235 YYXZ= 24.6249 ZZXY= -10.1306 N-N= 3.159045680548D+02 E-N=-1.330068117846D+03 KE= 3.033943362801D+02 Exact polarizability: 70.326 2.228 52.914 -3.861 -1.003 54.073 Approx polarizability: 107.946 1.362 72.880 -2.361 -0.901 73.921 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.4911 -4.0174 -0.0010 -0.0006 0.0007 4.9455 Low frequencies --- 91.6004 153.8337 211.3004 Diagonal vibrational polarizability: 2.6633910 18.8018171 13.7150546 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 91.5994 153.8337 211.3004 Red. masses -- 3.0641 5.3665 1.0721 Frc consts -- 0.0151 0.0748 0.0282 IR Inten -- 6.1765 8.5438 0.3812 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.09 -0.13 -0.08 0.13 0.03 -0.01 -0.01 2 1 0.13 -0.23 -0.09 -0.13 -0.16 0.27 0.03 0.25 -0.18 3 1 0.33 0.04 -0.17 -0.05 -0.06 0.10 -0.22 -0.10 0.15 4 1 0.04 0.12 -0.04 -0.27 -0.06 0.08 0.29 -0.19 0.00 5 6 -0.14 -0.09 0.02 -0.13 -0.07 0.14 -0.03 -0.01 -0.01 6 1 -0.04 0.02 0.12 -0.27 -0.04 0.09 -0.29 -0.10 -0.17 7 1 -0.33 -0.13 0.12 -0.05 -0.06 0.10 0.22 0.08 -0.16 8 1 -0.13 -0.19 -0.15 -0.13 -0.15 0.27 -0.03 -0.03 0.30 9 6 0.00 0.10 0.06 -0.02 0.07 -0.12 0.00 0.02 0.01 10 1 0.10 0.14 0.14 0.06 0.10 -0.17 0.03 0.03 -0.34 11 1 -0.10 0.19 0.05 0.06 0.10 -0.17 -0.03 -0.28 0.20 12 1 0.00 0.09 0.05 -0.18 0.10 -0.17 0.00 0.34 0.20 13 6 0.00 -0.17 -0.10 0.12 -0.07 0.12 0.00 -0.01 -0.01 14 1 0.11 -0.33 -0.05 0.13 -0.05 0.10 -0.02 0.00 -0.01 15 1 -0.12 -0.21 -0.26 0.13 -0.06 0.09 0.02 -0.01 0.00 16 6 0.00 0.02 0.01 0.12 -0.03 0.04 0.00 -0.02 -0.01 17 7 0.00 0.22 0.13 0.11 0.22 -0.38 0.00 0.04 0.02 18 7 0.00 -0.05 -0.03 -0.02 -0.04 0.07 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 284.3830 285.2076 327.8138 Red. masses -- 1.0426 1.0462 2.9799 Frc consts -- 0.0497 0.0501 0.1887 IR Inten -- 0.0810 0.0627 0.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 -0.07 0.14 -0.08 2 1 0.01 0.09 -0.05 0.01 -0.42 0.22 -0.07 0.13 -0.03 3 1 -0.06 -0.01 0.03 0.42 0.13 -0.22 -0.06 0.14 -0.26 4 1 0.08 -0.03 0.00 -0.36 0.26 -0.01 -0.12 0.28 -0.02 5 6 0.01 0.01 0.02 0.02 0.00 0.00 -0.07 0.00 -0.16 6 1 -0.30 -0.09 -0.17 -0.21 -0.08 -0.15 -0.12 -0.13 -0.25 7 1 0.32 0.10 -0.17 0.27 0.08 -0.15 -0.06 0.16 -0.25 8 1 0.00 0.01 0.39 0.02 0.01 0.29 -0.07 -0.04 -0.13 9 6 0.00 0.02 0.01 0.01 -0.01 0.00 -0.06 -0.11 0.20 10 1 0.01 0.02 0.44 0.01 -0.01 -0.16 -0.18 -0.15 0.27 11 1 0.00 0.39 -0.20 0.01 -0.15 0.08 -0.17 -0.16 0.26 12 1 0.00 -0.35 -0.20 0.01 0.13 0.08 0.16 -0.16 0.27 13 6 -0.01 -0.03 -0.02 -0.02 0.01 0.00 0.07 -0.01 0.02 14 1 0.00 -0.07 0.00 -0.03 0.02 0.00 0.13 0.01 -0.02 15 1 -0.02 -0.03 -0.06 -0.02 0.01 0.02 0.13 0.01 -0.02 16 6 -0.01 -0.02 -0.02 -0.02 0.02 -0.01 0.11 -0.08 0.13 17 7 -0.01 0.01 0.01 -0.02 -0.01 0.01 0.11 0.04 -0.06 18 7 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.01 -0.02 7 8 9 A A A Frequencies -- 352.3358 377.8674 416.6977 Red. masses -- 2.8563 2.6777 3.5607 Frc consts -- 0.2089 0.2253 0.3643 IR Inten -- 0.0361 0.0459 0.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.05 -0.12 0.04 0.03 -0.01 -0.13 -0.05 0.07 2 1 0.15 0.06 -0.31 0.04 -0.04 -0.04 -0.14 -0.02 0.29 3 1 0.14 0.05 -0.14 0.11 0.05 -0.05 -0.18 -0.07 0.11 4 1 0.31 0.12 -0.01 0.03 0.09 0.02 -0.29 -0.15 -0.05 5 6 -0.15 -0.08 0.11 -0.04 0.00 0.03 -0.14 -0.04 0.08 6 1 -0.31 0.06 0.11 -0.03 0.06 0.07 -0.29 0.12 0.10 7 1 -0.14 -0.10 0.12 -0.11 -0.02 0.07 -0.18 -0.06 0.12 8 1 -0.15 -0.24 0.21 -0.04 -0.05 -0.01 -0.14 -0.24 0.16 9 6 0.00 -0.13 -0.08 0.00 -0.07 -0.04 0.07 -0.08 0.13 10 1 -0.12 -0.17 -0.05 -0.08 -0.09 0.02 -0.05 -0.11 0.20 11 1 0.12 -0.13 -0.13 0.08 -0.03 -0.09 -0.04 -0.12 0.20 12 1 0.00 -0.23 -0.13 0.00 -0.16 -0.09 0.27 -0.11 0.19 13 6 0.00 0.12 0.07 0.00 0.09 0.05 0.05 0.08 -0.13 14 1 0.06 0.22 -0.03 -0.38 0.47 0.00 -0.02 0.05 -0.08 15 1 -0.06 0.09 0.21 0.38 0.24 0.40 -0.02 0.05 -0.09 16 6 0.00 0.17 0.10 0.00 -0.27 -0.16 0.07 0.16 -0.27 17 7 0.00 -0.06 -0.04 0.00 0.14 0.08 0.08 -0.04 0.06 18 7 0.00 -0.02 -0.01 0.00 0.01 0.01 0.06 0.03 -0.04 10 11 12 A A A Frequencies -- 435.6660 442.9256 570.7404 Red. masses -- 2.6571 2.2932 4.0936 Frc consts -- 0.2971 0.2651 0.7857 IR Inten -- 0.9250 0.0330 1.7444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.17 0.06 0.10 0.01 0.15 0.06 0.06 0.03 2 1 -0.05 0.33 0.18 0.10 -0.09 0.07 0.06 0.01 -0.20 3 1 -0.21 0.11 -0.18 0.18 0.05 0.28 0.12 0.08 -0.09 4 1 -0.09 0.28 0.11 0.11 -0.07 0.10 0.21 0.24 0.21 5 6 -0.05 -0.14 -0.11 -0.10 0.13 -0.06 0.06 -0.06 -0.03 6 1 -0.09 -0.24 -0.19 -0.10 0.05 -0.11 0.21 -0.30 -0.10 7 1 -0.20 0.10 -0.19 -0.18 0.26 -0.10 0.12 0.04 -0.12 8 1 -0.05 -0.32 -0.20 -0.10 0.02 -0.11 0.06 0.17 -0.11 9 6 0.16 0.03 -0.05 0.00 -0.12 -0.07 -0.27 0.01 -0.02 10 1 0.23 0.05 -0.10 -0.25 -0.21 -0.15 -0.16 0.05 -0.08 11 1 0.23 0.07 -0.10 0.25 -0.23 -0.10 -0.16 0.04 -0.08 12 1 0.00 0.06 -0.11 0.00 -0.21 -0.12 -0.41 0.04 -0.07 13 6 -0.02 -0.04 0.08 0.00 -0.07 -0.04 0.03 -0.05 0.09 14 1 -0.08 -0.06 0.11 0.08 -0.34 0.08 -0.04 -0.06 0.13 15 1 -0.08 -0.07 0.11 -0.08 -0.10 -0.34 -0.04 -0.09 0.12 16 6 -0.06 0.03 -0.05 0.00 -0.03 -0.02 0.11 0.15 -0.27 17 7 -0.06 -0.01 0.02 0.00 0.00 0.00 0.13 -0.03 0.05 18 7 0.12 -0.05 0.09 0.00 0.13 0.07 -0.12 -0.08 0.15 13 14 15 A A A Frequencies -- 745.7311 895.1358 911.6619 Red. masses -- 4.2057 3.2346 2.6651 Frc consts -- 1.3780 1.5270 1.3051 IR Inten -- 0.2538 28.0610 19.4866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 -0.23 0.05 0.05 0.02 0.07 0.07 0.16 2 1 -0.09 -0.11 -0.26 0.05 0.08 0.28 0.08 0.14 0.18 3 1 -0.07 -0.13 -0.26 -0.03 0.02 0.16 -0.05 0.02 -0.05 4 1 -0.03 -0.05 -0.16 -0.15 -0.18 -0.22 0.01 0.10 0.15 5 6 -0.09 0.27 0.00 0.05 -0.04 -0.03 -0.07 0.17 -0.02 6 1 -0.03 0.16 -0.03 -0.15 0.28 0.05 -0.01 0.18 0.01 7 1 -0.07 0.29 -0.02 -0.03 -0.15 0.06 0.06 -0.03 0.04 8 1 -0.09 0.28 -0.03 0.05 -0.28 0.07 -0.08 0.23 0.03 9 6 0.15 -0.01 0.01 -0.19 0.02 -0.04 0.00 -0.04 -0.02 10 1 0.16 -0.01 0.01 -0.32 -0.02 0.10 0.28 0.05 0.05 11 1 0.16 -0.01 0.01 -0.32 -0.08 0.06 -0.28 0.07 0.01 12 1 0.15 0.00 0.01 0.25 -0.05 0.09 0.00 0.07 0.04 13 6 0.01 -0.15 0.26 0.07 -0.13 0.22 0.00 -0.12 -0.07 14 1 -0.07 -0.14 0.29 0.09 -0.05 0.16 -0.14 0.37 -0.30 15 1 -0.07 -0.18 0.27 0.09 -0.12 0.13 0.14 -0.08 0.47 16 6 0.01 0.06 -0.10 -0.05 0.03 -0.04 0.00 0.06 0.03 17 7 0.01 -0.01 0.02 -0.07 -0.01 0.01 0.00 -0.01 -0.01 18 7 0.00 -0.03 0.04 0.15 0.10 -0.18 0.00 -0.18 -0.10 16 17 18 A A A Frequencies -- 963.3191 990.4144 1008.1730 Red. masses -- 2.9026 2.9471 1.5849 Frc consts -- 1.5870 1.7032 0.9491 IR Inten -- 14.3907 20.3751 2.1828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.09 -0.03 0.01 0.03 0.01 -0.02 0.06 2 1 -0.02 -0.19 -0.23 -0.03 -0.11 -0.24 0.02 0.10 -0.07 3 1 0.21 0.17 0.31 0.11 0.06 0.03 -0.03 -0.04 -0.23 4 1 0.11 -0.05 0.05 0.15 0.09 0.17 0.08 0.19 0.22 5 6 -0.01 -0.12 -0.03 -0.03 -0.03 0.01 -0.01 0.04 -0.04 6 1 0.11 -0.02 0.07 0.15 -0.19 0.00 -0.08 0.29 0.06 7 1 0.20 -0.35 0.01 0.11 -0.05 -0.04 0.03 -0.22 0.08 8 1 -0.02 0.29 0.05 -0.03 0.26 -0.03 -0.02 -0.01 0.12 9 6 0.18 0.03 -0.04 0.06 0.01 -0.01 0.00 -0.04 -0.02 10 1 -0.06 -0.05 0.10 -0.05 -0.03 0.08 0.23 0.04 0.05 11 1 -0.06 -0.06 0.09 -0.05 -0.05 0.07 -0.23 0.06 0.01 12 1 0.46 -0.02 0.04 0.23 -0.03 0.04 0.00 0.09 0.05 13 6 -0.13 -0.06 0.10 0.32 0.00 0.00 0.00 0.14 0.08 14 1 -0.14 -0.01 0.08 0.47 0.06 -0.10 0.32 -0.32 0.20 15 1 -0.14 -0.06 0.05 0.47 0.06 -0.10 -0.32 0.02 -0.38 16 6 0.05 0.01 -0.02 -0.11 0.03 -0.05 0.00 -0.07 -0.04 17 7 0.08 0.00 0.00 -0.18 -0.01 0.01 0.00 0.01 0.01 18 7 -0.19 0.07 -0.12 -0.11 -0.01 0.01 0.00 -0.08 -0.04 19 20 21 A A A Frequencies -- 1078.0192 1139.6718 1139.8861 Red. masses -- 1.1928 1.3167 1.3265 Frc consts -- 0.8167 1.0076 1.0155 IR Inten -- 0.0082 0.1559 1.0183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 -0.06 -0.07 0.04 0.00 -0.05 0.02 2 1 -0.06 -0.26 -0.27 -0.06 0.01 -0.32 0.00 0.09 -0.06 3 1 0.22 0.15 0.28 0.08 -0.02 -0.26 -0.03 -0.07 -0.23 4 1 0.14 -0.10 0.00 0.20 0.26 0.36 0.07 0.16 0.19 5 6 0.06 0.02 0.04 0.06 0.00 -0.07 -0.01 0.01 0.07 6 1 -0.14 -0.05 -0.09 -0.19 0.40 0.04 0.10 -0.31 -0.06 7 1 -0.22 0.32 -0.01 -0.08 -0.19 0.10 -0.02 0.27 -0.08 8 1 0.06 -0.36 -0.09 0.06 -0.27 0.14 -0.01 0.05 -0.14 9 6 0.00 -0.07 -0.04 0.00 0.02 0.00 -0.02 0.06 -0.10 10 1 0.37 0.06 0.10 -0.11 -0.01 0.00 -0.29 -0.03 0.21 11 1 -0.37 0.11 0.00 0.06 -0.03 0.01 -0.31 -0.16 0.13 12 1 0.00 0.15 0.09 0.05 -0.04 -0.01 0.56 -0.04 0.08 13 6 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.02 0.02 -0.03 14 1 0.00 0.01 -0.01 -0.31 0.02 0.06 -0.10 -0.03 0.04 15 1 0.00 0.00 0.01 0.29 0.06 0.00 -0.14 -0.03 0.05 16 6 0.00 0.00 0.00 0.00 0.04 0.03 0.01 -0.01 0.02 17 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.04 0.03 0.05 -0.01 0.02 22 23 24 A A A Frequencies -- 1221.9561 1259.3300 1295.5797 Red. masses -- 1.2969 1.8138 1.9417 Frc consts -- 1.1410 1.6948 1.9203 IR Inten -- 0.0177 1.1277 0.3110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.03 0.10 -0.06 0.03 -0.05 -0.05 0.07 2 1 -0.04 -0.13 -0.19 0.10 0.28 0.21 -0.05 0.08 -0.30 3 1 0.12 0.08 0.07 -0.27 -0.19 -0.30 0.15 0.01 -0.25 4 1 0.11 -0.02 0.07 -0.23 0.14 0.00 0.16 0.16 0.29 5 6 0.04 0.04 0.01 0.10 0.00 0.06 -0.05 -0.03 0.08 6 1 -0.11 0.05 -0.06 -0.23 -0.07 -0.12 0.16 -0.33 0.01 7 1 -0.12 0.10 0.03 -0.27 0.35 0.02 0.15 0.21 -0.14 8 1 0.04 -0.23 -0.01 0.10 -0.33 -0.14 -0.05 0.21 -0.22 9 6 0.00 0.08 0.05 0.05 -0.01 0.01 -0.03 -0.05 0.08 10 1 -0.36 -0.03 -0.11 0.01 -0.02 -0.04 0.19 0.02 -0.22 11 1 0.36 -0.11 0.02 0.02 0.04 0.00 0.19 0.18 -0.13 12 1 0.00 -0.17 -0.10 -0.04 0.01 -0.02 -0.33 0.01 -0.01 13 6 0.00 0.01 0.01 -0.02 -0.03 0.05 -0.02 -0.02 0.04 14 1 0.39 0.12 -0.25 0.17 0.10 -0.12 0.01 0.06 -0.03 15 1 -0.39 -0.16 0.23 0.17 0.06 -0.15 0.01 0.00 -0.06 16 6 0.00 -0.04 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 17 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.07 -0.04 -0.17 0.04 -0.06 0.09 0.09 -0.16 25 26 27 A A A Frequencies -- 1332.8762 1395.1449 1454.0293 Red. masses -- 1.4930 1.3772 1.1410 Frc consts -- 1.5627 1.5794 1.4213 IR Inten -- 3.3732 7.7830 8.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.02 -0.01 0.00 -0.02 -0.03 -0.07 2 1 0.00 -0.15 -0.02 0.02 0.06 0.04 -0.02 0.19 0.40 3 1 0.01 0.06 0.08 -0.04 -0.02 0.02 0.19 0.06 0.38 4 1 0.04 -0.14 -0.09 -0.05 0.07 0.02 0.23 0.28 0.25 5 6 0.00 0.04 0.04 0.02 0.00 0.01 0.02 -0.06 0.01 6 1 -0.04 -0.14 -0.08 -0.05 -0.05 -0.05 -0.20 0.29 0.09 7 1 -0.01 0.09 0.01 -0.04 0.00 0.03 -0.16 0.30 -0.12 8 1 0.00 -0.09 -0.12 0.02 -0.07 -0.03 0.02 0.37 -0.04 9 6 0.00 0.06 0.03 0.03 -0.01 0.02 -0.01 0.01 0.00 10 1 -0.17 0.00 -0.11 -0.09 -0.05 -0.07 0.05 0.02 -0.02 11 1 0.17 -0.10 0.06 -0.09 0.09 0.01 0.07 -0.02 -0.01 12 1 0.00 -0.20 -0.11 -0.19 0.03 -0.05 0.06 -0.04 0.00 13 6 0.00 0.04 0.02 0.14 0.03 -0.05 0.00 0.00 0.00 14 1 -0.39 -0.24 0.38 -0.47 -0.24 0.40 -0.02 -0.03 0.03 15 1 0.39 0.21 -0.40 -0.47 -0.22 0.40 0.02 0.01 -0.02 16 6 0.00 0.03 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 17 7 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.14 -0.08 -0.05 0.03 -0.05 -0.01 -0.03 -0.02 28 29 30 A A A Frequencies -- 1454.9058 1475.2802 1484.6673 Red. masses -- 1.1437 1.0919 1.0426 Frc consts -- 1.4264 1.4002 1.3541 IR Inten -- 8.3751 2.7858 0.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.03 -0.01 0.00 2 1 0.00 0.11 0.17 0.00 0.03 0.01 0.02 0.00 -0.25 3 1 0.06 0.01 0.17 0.06 0.02 -0.13 -0.16 -0.07 0.30 4 1 0.06 0.15 0.11 0.02 -0.14 -0.07 -0.31 0.29 0.03 5 6 -0.01 0.05 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.01 6 1 0.11 -0.26 -0.11 0.02 0.13 0.09 0.31 0.17 0.23 7 1 0.10 -0.24 0.11 0.06 0.10 -0.08 0.16 0.22 -0.21 8 1 -0.01 -0.31 0.00 0.00 -0.02 -0.02 -0.02 -0.22 0.13 9 6 -0.08 0.00 0.00 -0.02 0.01 -0.02 0.00 0.03 0.02 10 1 0.42 0.15 -0.02 0.16 0.06 0.21 0.16 0.07 -0.18 11 1 0.42 -0.06 -0.15 0.16 -0.21 0.05 -0.16 -0.13 0.16 12 1 0.41 -0.08 0.15 -0.01 0.00 -0.01 0.00 -0.33 -0.19 13 6 0.01 0.00 -0.01 0.07 -0.02 0.03 0.00 0.00 0.00 14 1 -0.02 -0.05 0.04 -0.35 0.50 -0.10 0.01 0.00 0.00 15 1 -0.03 -0.01 0.08 -0.35 -0.16 -0.48 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.04 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.2701 1495.9884 1502.4958 Red. masses -- 1.0598 1.0398 1.1348 Frc consts -- 1.3961 1.3710 1.5094 IR Inten -- 3.3829 0.3421 2.6157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.01 0.03 -0.02 -0.02 -0.02 -0.05 2 1 -0.01 0.32 0.01 0.00 -0.43 0.10 -0.02 0.04 0.37 3 1 0.27 0.08 0.10 -0.39 -0.13 0.06 0.09 0.02 0.14 4 1 -0.07 0.03 0.00 0.14 0.16 0.14 0.29 0.12 0.18 5 6 -0.01 0.02 0.02 -0.02 0.00 0.03 -0.02 0.05 -0.01 6 1 -0.05 -0.03 -0.04 -0.15 0.20 0.07 0.29 -0.22 -0.01 7 1 0.23 -0.13 0.00 0.42 -0.02 -0.14 0.09 -0.13 0.05 8 1 -0.01 -0.15 -0.23 0.00 -0.15 -0.45 -0.02 -0.34 0.16 9 6 0.03 0.02 -0.03 0.00 -0.01 -0.01 0.06 -0.01 0.01 10 1 0.02 0.01 0.46 -0.09 -0.03 0.12 -0.30 -0.12 -0.14 11 1 0.01 -0.41 0.22 0.09 0.05 -0.07 -0.30 0.18 0.03 12 1 -0.38 0.08 -0.15 -0.02 0.17 0.09 -0.17 0.04 -0.07 13 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 14 1 0.10 -0.12 0.02 0.02 0.00 -0.01 -0.04 0.21 -0.10 15 1 0.10 0.04 0.11 -0.01 -0.01 0.02 -0.04 -0.02 -0.23 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0648 1520.3149 1532.4682 Red. masses -- 1.0527 1.0569 1.0568 Frc consts -- 1.4312 1.4393 1.4622 IR Inten -- 34.5058 46.7264 60.5860 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.01 -0.02 0.01 2 1 0.01 0.14 -0.19 0.01 -0.02 -0.26 0.00 0.38 -0.11 3 1 0.04 0.01 0.19 -0.15 -0.06 0.38 0.33 0.11 0.03 4 1 -0.24 0.12 -0.03 -0.29 0.35 0.07 -0.19 -0.11 -0.14 5 6 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.01 0.01 0.02 6 1 0.24 0.04 0.12 -0.29 -0.23 -0.26 -0.19 0.18 0.02 7 1 -0.04 0.18 -0.09 -0.15 -0.29 0.24 0.33 -0.08 -0.08 8 1 -0.01 -0.10 0.22 0.01 0.23 -0.11 0.00 -0.10 -0.39 9 6 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 -0.29 -0.11 0.27 -0.06 -0.02 0.00 -0.12 -0.05 -0.32 11 1 0.29 0.18 -0.23 -0.06 0.01 0.01 -0.12 0.30 -0.12 12 1 0.00 0.48 0.28 -0.06 0.02 -0.01 0.22 -0.04 0.08 13 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 14 1 -0.04 -0.03 0.04 -0.08 0.20 -0.07 -0.03 0.06 -0.02 15 1 0.05 0.02 -0.04 -0.07 -0.04 -0.21 -0.03 -0.01 -0.07 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 -0.04 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 37 38 39 A A A Frequencies -- 2384.6191 3086.8772 3089.0985 Red. masses -- 12.6093 1.0427 1.0422 Frc consts -- 42.2452 5.8542 5.8598 IR Inten -- 7.6490 0.7255 0.0824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 2 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 3 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.09 -0.24 0.01 4 1 0.00 0.00 0.00 0.02 0.03 -0.04 0.08 0.11 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 6 1 0.00 0.00 0.00 0.02 0.02 -0.04 0.08 0.10 -0.19 7 1 0.00 0.00 0.00 0.02 0.02 0.04 0.09 0.12 0.22 8 1 0.00 0.00 0.00 -0.05 0.00 0.00 -0.22 0.00 0.00 9 6 0.00 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 10 1 0.00 0.00 0.00 -0.13 0.43 0.00 -0.08 0.27 0.00 11 1 0.00 0.00 0.00 -0.13 -0.21 -0.37 -0.08 -0.14 -0.23 12 1 0.00 0.00 0.00 -0.13 -0.19 0.33 -0.09 -0.13 0.22 13 6 -0.10 0.00 0.00 -0.03 0.02 -0.03 0.03 -0.02 0.03 14 1 -0.06 0.02 0.00 0.17 0.23 0.36 -0.17 -0.23 -0.36 15 1 -0.06 -0.01 -0.01 0.17 -0.43 -0.02 -0.17 0.43 0.02 16 6 0.80 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 7 -0.58 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7299 3096.2214 3144.2255 Red. masses -- 1.0302 1.0359 1.1090 Frc consts -- 5.7943 5.8508 6.4596 IR Inten -- 0.4447 0.3131 2.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 1 0.39 -0.01 0.00 0.32 -0.01 0.00 0.01 0.00 0.00 3 1 -0.15 0.40 -0.01 -0.12 0.33 -0.01 0.00 -0.01 0.00 4 1 -0.15 -0.20 0.32 -0.12 -0.16 0.25 -0.01 -0.01 0.02 5 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 6 1 0.15 0.17 -0.33 -0.12 -0.14 0.26 0.01 0.01 -0.01 7 1 0.15 0.19 0.35 -0.12 -0.16 -0.29 0.00 0.00 -0.01 8 1 -0.39 0.00 -0.01 0.32 0.00 0.01 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 -0.08 0.26 0.00 0.01 -0.03 0.00 11 1 0.00 0.00 -0.01 -0.08 -0.13 -0.23 -0.01 -0.01 -0.03 12 1 0.00 0.00 0.00 -0.08 -0.12 0.20 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 -0.08 -0.05 14 1 0.00 0.00 -0.01 -0.09 -0.13 -0.21 0.27 0.34 0.56 15 1 0.00 -0.01 0.00 -0.09 0.24 0.01 -0.27 0.65 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.9129 3191.8008 3192.4090 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6466 6.6618 6.6603 IR Inten -- 0.0068 0.0760 0.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.05 0.02 0.01 -0.05 0.02 2 1 0.11 0.00 0.00 -0.12 -0.01 0.01 -0.12 0.00 0.00 3 1 0.10 -0.27 0.01 -0.15 0.40 -0.01 -0.15 0.41 -0.01 4 1 -0.08 -0.10 0.17 0.13 0.17 -0.28 0.13 0.16 -0.27 5 6 0.01 0.00 0.03 0.01 0.00 0.05 -0.01 0.00 -0.06 6 1 0.08 0.09 -0.17 0.12 0.13 -0.25 -0.14 -0.17 0.31 7 1 -0.10 -0.13 -0.23 -0.13 -0.16 -0.30 0.17 0.22 0.40 8 1 -0.11 0.00 0.00 -0.10 0.00 0.01 0.13 0.00 -0.01 9 6 0.00 -0.07 -0.04 0.00 0.03 -0.06 0.00 -0.05 -0.02 10 1 -0.18 0.57 -0.01 0.07 -0.22 -0.01 -0.12 0.37 0.00 11 1 0.18 0.28 0.50 0.08 0.14 0.22 0.11 0.16 0.29 12 1 0.00 -0.01 0.00 -0.18 -0.26 0.46 0.01 0.01 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.02 0.03 15 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.0727 3197.3425 3201.2377 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6850 6.6976 IR Inten -- 0.0390 0.0016 0.3418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.06 0.00 -0.03 -0.06 -0.01 0.03 2 1 0.25 0.00 0.00 -0.56 0.01 0.00 0.52 -0.01 0.00 3 1 0.13 -0.35 0.01 -0.04 0.13 -0.01 0.01 -0.05 0.01 4 1 -0.07 -0.08 0.14 -0.14 -0.20 0.31 0.16 0.23 -0.36 5 6 -0.03 -0.01 -0.04 -0.06 -0.02 0.02 -0.06 -0.02 0.03 6 1 -0.07 -0.08 0.14 0.14 0.18 -0.34 0.16 0.20 -0.37 7 1 0.13 0.17 0.32 0.04 0.06 0.11 0.01 0.02 0.05 8 1 0.26 0.00 0.00 0.56 0.00 0.01 0.51 0.00 0.01 9 6 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 -0.01 0.02 10 1 0.08 -0.26 -0.01 -0.01 0.03 0.00 -0.02 0.07 0.00 11 1 0.08 0.14 0.22 0.01 0.01 0.02 -0.02 -0.04 -0.06 12 1 -0.20 -0.28 0.49 0.00 0.00 -0.01 0.06 0.08 -0.15 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 7 and mass 14.00307 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.148981027.542691037.41758 X 0.87626 0.48185 0.00014 Y 0.24088 -0.43829 0.86595 Z -0.41732 0.75877 0.50012 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47661 1.75637 1.73965 Zero-point vibrational energy 426590.1 (Joules/Mol) 101.95749 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 131.79 221.33 304.01 409.16 410.35 (Kelvin) 471.65 506.93 543.67 599.53 626.83 637.27 821.17 1072.94 1287.90 1311.68 1386.00 1424.98 1450.53 1551.03 1639.73 1640.04 1758.12 1811.89 1864.05 1917.71 2007.30 2092.02 2093.28 2122.60 2136.10 2151.36 2152.39 2161.75 2185.59 2187.39 2204.88 3430.93 4441.32 4444.52 4445.43 4454.77 4523.83 4588.13 4592.28 4593.16 4598.43 4600.26 4605.86 Zero-point correction= 0.162480 (Hartree/Particle) Thermal correction to Energy= 0.170712 Thermal correction to Enthalpy= 0.171656 Thermal correction to Gibbs Free Energy= 0.130633 Sum of electronic and zero-point Energies= -306.231282 Sum of electronic and thermal Energies= -306.223050 Sum of electronic and thermal Enthalpies= -306.222106 Sum of electronic and thermal Free Energies= -306.263128 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.123 30.277 86.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.346 24.315 19.094 Vibration 1 0.602 1.955 3.626 Vibration 2 0.619 1.898 2.624 Vibration 3 0.643 1.824 2.032 Vibration 4 0.683 1.703 1.507 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.570 1.156 Vibration 8 0.748 1.517 1.048 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.392 0.840 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.818523D-60 -60.086969 -138.355359 Total V=0 0.444940D+15 14.648301 33.728960 Vib (Bot) 0.899623D-73 -73.045939 -168.194491 Vib (Bot) 1 0.224398D+01 0.351020 0.808252 Vib (Bot) 2 0.131663D+01 0.119464 0.275075 Vib (Bot) 3 0.939480D+00 -0.027112 -0.062429 Vib (Bot) 4 0.674494D+00 -0.171022 -0.393793 Vib (Bot) 5 0.672246D+00 -0.172472 -0.397131 Vib (Bot) 6 0.570741D+00 -0.243561 -0.560819 Vib (Bot) 7 0.522851D+00 -0.281622 -0.648458 Vib (Bot) 8 0.479202D+00 -0.319482 -0.735633 Vib (Bot) 9 0.422444D+00 -0.374231 -0.861698 Vib (Bot) 10 0.398163D+00 -0.399940 -0.920895 Vib (Bot) 11 0.389383D+00 -0.409622 -0.943191 Vib (Bot) 12 0.269462D+00 -0.569503 -1.311328 Vib (V=0) 0.489024D+02 1.689330 3.889827 Vib (V=0) 1 0.279901D+01 0.447005 1.029267 Vib (V=0) 2 0.190837D+01 0.280663 0.646251 Vib (V=0) 3 0.156425D+01 0.194305 0.447405 Vib (V=0) 4 0.133961D+01 0.126978 0.292377 Vib (V=0) 5 0.133780D+01 0.126392 0.291029 Vib (V=0) 6 0.125878D+01 0.099949 0.230142 Vib (V=0) 7 0.122345D+01 0.087585 0.201671 Vib (V=0) 8 0.119256D+01 0.076479 0.176099 Vib (V=0) 9 0.115457D+01 0.062419 0.143726 Vib (V=0) 10 0.113917D+01 0.056587 0.130297 Vib (V=0) 11 0.113373D+01 0.054511 0.125517 Vib (V=0) 12 0.106799D+01 0.028566 0.065776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234669D+06 5.370456 12.365932 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000176 0.000000365 -0.000000410 2 1 -0.000000435 -0.000000212 0.000000235 3 1 0.000000030 0.000000261 -0.000000221 4 1 -0.000000812 0.000000031 0.000000301 5 6 0.000000155 -0.000000016 -0.000000076 6 1 -0.000000972 0.000000099 0.000000453 7 1 -0.000000299 0.000000026 0.000000368 8 1 -0.000000736 -0.000000252 0.000000585 9 6 -0.000000519 0.000000223 -0.000000106 10 1 0.000000283 0.000000564 -0.000000742 11 1 0.000000121 0.000000421 -0.000000437 12 1 -0.000000328 0.000000763 -0.000000843 13 6 0.000000811 0.000000210 0.000000155 14 1 0.000000590 -0.000000349 -0.000000159 15 1 0.000000882 -0.000000396 -0.000000248 16 6 -0.000000378 -0.000000539 0.000000441 17 7 0.000001081 -0.000000946 0.000000730 18 7 0.000000350 -0.000000252 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001081 RMS 0.000000482 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000549 RMS 0.000000133 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00173 0.00378 0.00384 0.00534 0.04762 Eigenvalues --- 0.04800 0.04843 0.04847 0.04911 0.04922 Eigenvalues --- 0.05086 0.05118 0.05277 0.05440 0.05655 Eigenvalues --- 0.06706 0.08007 0.12449 0.12488 0.12623 Eigenvalues --- 0.13702 0.13942 0.14452 0.16713 0.16921 Eigenvalues --- 0.17317 0.18153 0.18192 0.19658 0.19875 Eigenvalues --- 0.23009 0.28620 0.28759 0.29200 0.32434 Eigenvalues --- 0.34152 0.34448 0.35041 0.35130 0.35163 Eigenvalues --- 0.35222 0.35268 0.35377 0.35664 0.35688 Eigenvalues --- 0.35785 0.37173 1.27470 Angle between quadratic step and forces= 46.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86087 0.00000 0.00000 0.00000 0.00000 2.86087 R5 2.05929 0.00000 0.00000 0.00000 0.00000 2.05929 R6 2.06066 0.00000 0.00000 0.00000 0.00000 2.06066 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R12 2.85654 0.00000 0.00000 0.00000 0.00000 2.85654 R13 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R16 2.88439 0.00000 0.00000 0.00000 0.00000 2.88439 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A2 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A3 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A4 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A5 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A6 1.88998 0.00000 0.00000 0.00000 0.00000 1.88998 A7 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A8 1.92409 0.00000 0.00000 0.00000 0.00000 1.92409 A9 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A10 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A11 1.89980 0.00000 0.00000 0.00000 0.00000 1.89980 A12 1.90294 0.00000 0.00000 0.00000 0.00000 1.90294 A13 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A14 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A15 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A16 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A17 1.90363 0.00000 0.00000 0.00000 0.00000 1.90363 A18 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A19 1.89771 0.00000 0.00000 0.00000 0.00000 1.89771 A20 1.92624 0.00000 0.00000 0.00000 0.00000 1.92624 A21 1.88101 0.00000 0.00000 0.00000 0.00000 1.88101 A22 1.92623 0.00000 0.00000 0.00000 0.00000 1.92623 A23 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A24 1.94999 0.00000 0.00000 0.00000 0.00000 1.94999 A25 1.91371 0.00000 0.00000 0.00000 0.00000 1.91371 A26 1.91109 0.00000 0.00000 0.00000 0.00000 1.91109 A27 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A28 1.91111 0.00000 0.00000 0.00000 0.00000 1.91111 A29 1.92166 0.00000 0.00000 0.00000 0.00000 1.92166 A30 1.88436 0.00000 0.00000 0.00000 0.00000 1.88436 A31 3.12404 0.00000 0.00000 0.00000 0.00000 3.12404 A32 3.13173 0.00000 0.00000 0.00000 0.00000 3.13173 D1 1.05198 0.00000 0.00000 0.00000 0.00000 1.05198 D2 -3.13405 0.00000 0.00000 0.00000 0.00000 -3.13405 D3 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D4 -3.13073 0.00000 0.00000 0.00000 0.00000 -3.13073 D5 -1.03357 0.00000 0.00000 0.00000 0.00000 -1.03357 D6 1.03563 0.00000 0.00000 0.00000 0.00000 1.03563 D7 -1.04179 0.00000 0.00000 0.00000 0.00000 -1.04179 D8 1.05538 0.00000 0.00000 0.00000 0.00000 1.05537 D9 3.12458 0.00000 0.00000 0.00000 0.00000 3.12458 D10 1.04209 0.00000 0.00000 0.00000 0.00000 1.04209 D11 -1.05506 0.00000 0.00000 0.00000 0.00000 -1.05506 D12 -3.12428 0.00000 0.00000 0.00000 0.00000 -3.12428 D13 3.13103 0.00000 0.00000 0.00000 0.00000 3.13103 D14 1.03388 0.00000 0.00000 0.00000 0.00000 1.03388 D15 -1.03534 0.00000 0.00000 0.00000 0.00000 -1.03534 D16 -1.05167 0.00000 0.00000 0.00000 0.00000 -1.05167 D17 3.13437 0.00000 0.00000 0.00000 0.00000 3.13437 D18 1.06515 0.00000 0.00000 0.00000 0.00000 1.06515 D19 1.04023 0.00000 0.00000 0.00000 0.00000 1.04023 D20 3.13898 0.00000 0.00000 0.00000 0.00000 3.13898 D21 -1.05197 0.00000 0.00000 0.00000 0.00000 -1.05197 D22 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D23 -1.04021 0.00000 0.00000 0.00000 0.00000 -1.04021 D24 1.05203 0.00000 0.00000 0.00000 0.00000 1.05203 D25 -1.04935 0.00000 0.00000 0.00000 0.00000 -1.04935 D26 1.04940 0.00000 0.00000 0.00000 0.00000 1.04940 D27 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D28 -3.10814 0.00000 0.00000 0.00000 0.00000 -3.10814 D29 1.06297 0.00000 0.00000 0.00000 0.00000 1.06297 D30 -1.02260 0.00000 0.00000 0.00000 0.00000 -1.02260 D31 -1.06288 0.00000 0.00000 0.00000 0.00000 -1.06288 D32 3.10823 0.00000 0.00000 0.00000 0.00000 3.10823 D33 1.02266 0.00000 0.00000 0.00000 0.00000 1.02266 D34 1.05606 0.00000 0.00000 0.00000 0.00000 1.05607 D35 -1.05601 0.00000 0.00000 0.00000 0.00000 -1.05601 D36 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.341777D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,18) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,18) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,18) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.4599 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5264 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2843 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2433 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.0282 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0986 -DE/DX = 0.0 ! ! A5 A(3,1,18) 108.8521 -DE/DX = 0.0 ! ! A6 A(4,1,18) 108.2877 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0996 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2423 -DE/DX = 0.0 ! ! A9 A(6,5,18) 108.2869 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2841 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.8507 -DE/DX = 0.0 ! ! A12 A(8,5,18) 109.0306 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.3232 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9437 -DE/DX = 0.0 ! ! A15 A(10,9,18) 109.0663 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9435 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.0697 -DE/DX = 0.0 ! ! A18 A(12,9,18) 108.4574 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7308 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.3655 -DE/DX = 0.0 ! ! A21 A(14,13,18) 107.7739 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.365 -DE/DX = 0.0 ! ! A23 A(15,13,18) 107.7721 -DE/DX = 0.0 ! ! A24 A(16,13,18) 111.7262 -DE/DX = 0.0 ! ! A25 A(1,18,5) 109.6478 -DE/DX = 0.0 ! ! A26 A(1,18,9) 109.4977 -DE/DX = 0.0 ! ! A27 A(1,18,13) 110.1019 -DE/DX = 0.0 ! ! A28 A(5,18,9) 109.4987 -DE/DX = 0.0 ! ! A29 A(5,18,13) 110.103 -DE/DX = 0.0 ! ! A30 A(9,18,13) 107.9658 -DE/DX = 0.0 ! ! A31 L(13,16,17,2,-1) 178.9945 -DE/DX = 0.0 ! ! A32 L(13,16,17,2,-2) 179.4349 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) 60.2739 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) -179.5677 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -61.0113 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -179.3776 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) -59.2191 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 59.3373 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) -59.6899 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) 60.4685 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) 179.025 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 59.7073 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -60.4505 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -179.0082 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 179.3949 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) 59.237 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) -59.3206 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -60.2561 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 179.5861 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 61.0284 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) 59.6009 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 179.8505 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -60.2734 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -179.8491 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) -59.5996 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 60.2766 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) -60.1232 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) 60.1263 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -179.9975 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) -178.0836 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) 60.9036 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -58.5909 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) -60.8985 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 178.0886 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) 58.5941 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) 60.5081 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -60.5048 -DE/DX = 0.0 ! ! 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FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 24 minutes 41.0 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 26 12:27:04 2014.